N-[(E)-4-aminobut-2-enyl]-3-(3,3-difluoro-1H-2-benzofuran-5-yl)-2-methoxypropanamide

C16H20F2N2O3 — CID 166794462

IUPACN-[(E)-4-aminobut-2-enyl]-3-(3,3-difluoro-1H-2-benzofuran-5-yl)-2-methoxypropanamide
SMILESCOC(Cc1ccc2c(c1)C(F)(F)OC2)C(=O)NC/C=C/CN
InChIInChI=1S/C16H20F2N2O3/c1-22-14(15(21)20-7-3-2-6-19)9-11-4-5-12-10-23-16(17,18)13(12)8-11/h2-5,8,14H,6-7,9-10,19H2,1H3,(H,20,21)/b3-2+
InChIKeyDIHHJHYZQKXMPA-NSCUHMNNSA-N
MW326.34 g/mol
LogP1.45
Rot. Bonds7

About N-[(E)-4-aminobut-2-enyl]-3-(3,3-difluoro-1H-2-benzofuran-5-yl)-2-methoxypropanamide

N-[(E)-4-aminobut-2-enyl]-3-(3,3-difluoro-1H-2-benzofuran-5-yl)-2-methoxypropanamide (PubChem CID 166794462) has the molecular formula C16H20F2N2O3 and a molecular weight of 326.34 g/mol. Its IUPAC name is N-[(E)-4-aminobut-2-enyl]-3-(3,3-difluoro-1H-2-benzofuran-5-yl)-2-methoxypropanamide.

Molecular Properties

Compound NameN-[(E)-4-aminobut-2-enyl]-3-(3,3-difluoro-1H-2-benzofuran-5-yl)-2-methoxypropanamide
PubChem CID166794462
Molecular FormulaC16H20F2N2O3
Molecular Weight326.34 g/mol
Exact Mass326.14
IUPAC NameN-[(E)-4-aminobut-2-enyl]-3-(3,3-difluoro-1H-2-benzofuran-5-yl)-2-methoxypropanamide
SMILESCOC(Cc1ccc2c(c1)C(F)(F)OC2)C(=O)NC/C=C/CN
InChIInChI=1S/C16H20F2N2O3/c1-22-14(15(21)20-7-3-2-6-19)9-11-4-5-12-10-23-16(17,18)13(12)8-11/h2-5,8,14H,6-7,9-10,19H2,1H3,(H,20,21)/b3-2+
InChIKeyDIHHJHYZQKXMPA-NSCUHMNNSA-N
XLogP1.45
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-aminobut-2-enyl]-3-(3,3-difluoro-1H-2-benzofuran-5-yl)-2-methoxypropanamide?
The IUPAC name of N-[(E)-4-aminobut-2-enyl]-3-(3,3-difluoro-1H-2-benzofuran-5-yl)-2-methoxypropanamide (CID 166794462) is N-[(E)-4-aminobut-2-enyl]-3-(3,3-difluoro-1H-2-benzofuran-5-yl)-2-methoxypropanamide.
What is the SMILES notation for N-[(E)-4-aminobut-2-enyl]-3-(3,3-difluoro-1H-2-benzofuran-5-yl)-2-methoxypropanamide?
The canonical SMILES for N-[(E)-4-aminobut-2-enyl]-3-(3,3-difluoro-1H-2-benzofuran-5-yl)-2-methoxypropanamide is COC(Cc1ccc2c(c1)C(F)(F)OC2)C(=O)NC/C=C/CN.
What is the InChIKey of N-[(E)-4-aminobut-2-enyl]-3-(3,3-difluoro-1H-2-benzofuran-5-yl)-2-methoxypropanamide?
The InChIKey is DIHHJHYZQKXMPA-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H20F2N2O3/c1-22-14(15(21)20-7-3-2-6-19)9-11-4-5-12-10-23-16(17,18)13(12)8-11/h2-5,8,14H,6-7,9-10,19H2,1H3,(H,20,21)/b3-2+.
What are the key properties of N-[(E)-4-aminobut-2-enyl]-3-(3,3-difluoro-1H-2-benzofuran-5-yl)-2-methoxypropanamide?
N-[(E)-4-aminobut-2-enyl]-3-(3,3-difluoro-1H-2-benzofuran-5-yl)-2-methoxypropanamide has a molecular weight of 326.34 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-aminobut-2-enyl]-3-(3,3-difluoro-1H-2-benzofuran-5-yl)-2-methoxypropanamide is sourced from PubChem (CID 166794462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).